4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid

C14H19NO4S — CID 43091787

IUPAC4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-10(19-11-6-4-3-5-7-11)13(16)15-12(14(17)18)8-9-20-2/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKHVDKGXVZGOQD-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds8

About 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid

4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid (PubChem CID 43091787) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
PubChem CID43091787
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-10(19-11-6-4-3-5-7-11)13(16)15-12(14(17)18)8-9-20-2/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKHVDKGXVZGOQD-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43630623
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid (CID 43091787) is 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid is CSCCC(NC(=O)C(C)Oc1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid?
The InChIKey is AKHVDKGXVZGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10(19-11-6-4-3-5-7-11)13(16)15-12(14(17)18)8-9-20-2/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid?
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid is sourced from PubChem (CID 43091787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).